diff --git a/docs/quick_start/easy_install.md b/docs/quick_start/easy_install.md index 9173de83d9..fb1306396b 100644 --- a/docs/quick_start/easy_install.md +++ b/docs/quick_start/easy_install.md @@ -1,6 +1,17 @@ # Easy Installation -This guide helps you install ABACUS with basic features. **For DeePKS, DeePMD and Libxc support, or building with `make`, please refer to [the advanced installation guide](../advanced/install.md)** after going through this page. We recommend building ABACUS with `cmake` to avoid dependency issues. We recommend compiling ABACUS(and possibly its requirements) from the source code using the latest compiler for the best performace. You can also deploy ABACUS **without building** by [Docker](#container-deployment) or [conda](#install-by-conda). Please note that ABACUS only supports Linux; for Windows users, please consider using [WSL](https://learn.microsoft.com/en-us/windows/wsl/) or docker. +This guide helps you install ABACUS with basic features. **For DeePKS, DeePMD and Libxc support, or building with `make`, please refer to [the advanced installation guide](../advanced/install.md)** after going through this page. We recommend building ABACUS with `cmake` to avoid dependency issues. We recommend compiling ABACUS(and possibly its requirements) from the source code using the latest compiler for the best performace. You can try [toolchain](#install-requirements-by-toolchain) to install ABACUS and dependencies in a source-code compilation way with convience. You can also deploy ABACUS **without building** by [Docker](#container-deployment) or [conda](#install-by-conda). Please note that ABACUS only supports Linux; for Windows users, please consider using [WSL](https://learn.microsoft.com/en-us/windows/wsl/) or docker. + +## Get ABACUS source code + +ABACUS source code can be obtained via one of the following choices: + +- Clone the whole repo with git: `git clone https://github.com/deepmodeling/abacus-develop.git` +- Clone the minimum required part of repo: `git clone https://github.com/deepmodeling/abacus-develop.git --depth=1` +- Download the latest source code without git: `wget https://github.com/deepmodeling/abacus-develop/archive/refs/heads/develop.zip` +- Get the source code of a stable version [here](https://github.com/deepmodeling/abacus-develop/releases) +- If you have connection issues accessing GitHub, please try out our official [Gitee repo](https://gitee.com/deepmodeling/abacus-develop/): e.g. `git clone https://gitee.com/deepmodeling/abacus-develop.git`. This Gitee repo is updated synchronously with GitHub. + ## Prerequisites @@ -43,32 +54,22 @@ Please refer to our [guide](https://github.com/deepmodeling/abacus-develop/wiki/ We offer a set of [toolchain](https://github.com/deepmodeling/abacus-develop/tree/develop/toolchain) scripts to compile and install all the requirements -automatically and suitable for machine characteristic in an online or offline way. -The toolchain can be downloaded with ABACUS repo, which is easily used and can -have a convenient installation under HPC environment in both `GNU` or `Intel-oneAPI` toolchain. -Sometimes, ABACUS by toolchain installation may have highly efficient performance. -A Tutorial for using this toolchain can be accessed in [bohrium-notebook](https://nb.bohrium.dp.tech/detail/5215742477) - -> Notice: the toolchain is under development, please let me know if you encounter any problem in using this toolchain. +automatically and suitable for machine characteristic in an online or offline way. +The toolchain can be downloaded with ABACUS repo, and users can easily compile the requirements by running *toolchain_[gnu,intel].sh* and ABACUS itself by running *build_abacus_[gnu,intel].sh* script in the toolchain directory in both `GNU` and `Intel-oneAPI` toolchain. +Sometimes, ABACUS by toolchain installation may have better efficient performance due to the suitable compiled dependencies. +Users should read the README in toolchain directory for most of the information before use, and a tutorial for using this toolchain can be accessed in [bohrium-notebook](https://nb.bohrium.dp.tech/detail/5215742477) as reference. -## Get ABACUS source code - -Of course a copy of ABACUS source code is required, which can be obtained via one of the following choices: +> Notice: the toolchain is under development, please let we know if you encounter any problem in using this toolchain by raising issue or contacting us. -- Clone the whole repo with git: `git clone https://github.com/deepmodeling/abacus-develop.git` -- Clone the minimum required part of repo: `git clone https://github.com/deepmodeling/abacus-develop.git --depth=1` -- Download the latest source code without git: `wget https://github.com/deepmodeling/abacus-develop/archive/refs/heads/develop.zip` -- Get the source code of a stable version [here](https://github.com/deepmodeling/abacus-develop/releases) -- If you have connection issues accessing GitHub, please try out our official [Gitee repo](https://gitee.com/deepmodeling/abacus-develop/): e.g. `git clone https://gitee.com/deepmodeling/abacus-develop.git` -### Update to latest release +## Update to latest release by git Please check the [release page](https://github.com/deepmodeling/abacus-develop/releases) for the release note of a new version. It is OK to download the new source code from beginning following the previous step. -To update your cloned git repo in-place: +You can update your cloned git repo (from Github or Gitee) in-place with the following commands: ```bash git remote -v @@ -78,7 +79,7 @@ git remote -v # Replace "origin" with "upstream" or the remote name corresponding to deepmodeling/abacus-develop if necessary git fetch origin -git checkout v3.2.0 # Replace the tag with the latest version +git checkout v3.8.4 # Replace the tag with the latest version git describe --tags # Verify if the tag has been successfully checked out ``` @@ -158,6 +159,12 @@ If ABACUS is installed into a custom directory using `CMAKE_INSTALL_PREFIX`, ple export PATH=/my-install-dir/:$PATH ``` +If ABACUS is installed by toolchain, there will be an environment script in the toolchain directory named as *abacus_env.sh*. You can source it to set the environment variables. + +```bash +source /path/to/abacus/toolchain/abacus_env.sh +``` + Please set OpenMP threads by setting environment variable: ```bash diff --git a/toolchain/build_abacus_gnu.sh b/toolchain/build_abacus_gnu.sh index fcd0357d40..e6a9798fd0 100755 --- a/toolchain/build_abacus_gnu.sh +++ b/toolchain/build_abacus_gnu.sh @@ -49,7 +49,7 @@ cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \ -DUSE_OPENMP=ON \ -DUSE_ELPA=ON \ -DENABLE_RAPIDJSON=ON \ - -DRapdidJSON_DIR=$RAPIDJSON \ + -DRapidJSON_DIR=$RAPIDJSON \ # -DENABLE_DEEPKS=1 \ # -DTorch_DIR=$LIBTORCH \ # -Dlibnpy_INCLUDE_DIR=$LIBNPY \ diff --git a/toolchain/build_abacus_intel-mpich.sh b/toolchain/build_abacus_intel-mpich.sh index 9166dde7ef..6ed443668e 100755 --- a/toolchain/build_abacus_intel-mpich.sh +++ b/toolchain/build_abacus_intel-mpich.sh @@ -45,7 +45,7 @@ cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \ -DUSE_OPENMP=ON \ -DUSE_ELPA=ON \ -DENABLE_RAPIDJSON=ON \ - -DRapdidJSON_DIR=$RAPIDJSON \ + -DRapidJSON_DIR=$RAPIDJSON \ # -DENABLE_DEEPKS=1 \ # -DTorch_DIR=$LIBTORCH \ # -Dlibnpy_INCLUDE_DIR=$LIBNPY \